Firefly and PC GAMESS-related discussion club

 
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Alex Granovsky
gran@classic.chem.msu.su

you are using GAMESS, not Firefly. This forum is for Firefly.
Please address your GAMESS-related questions to GAMESS Google Group.

For Firefly, you can find information on this in manual,
already posted on this forum and in this tutorial.

Kind regards,
Alex Granovsky


On Thu Sep 27 '12 5:26am, samback wrote
---------------------------------------
>Hi, I am having a trouble using gamess and I wish someone can help me solving this.

>I want to apply 6-311g+(3df) basis set for 1~10 silicon atoms and apply 6-31g(d) for the other.

>Thank you in advance.

>Following is my input.
>
>
> $contrl scftyp=rhf runtyp=energy cityp=aldet $end
> $system parall=.true. memory=1000000000  memddi=5000 �$end
> $cidet ncore=111 nact=4 nels=4 group=c1 $end
> $basis gbasis=n31 ngauss=6 ndfunc=1$end
> $elpot output=punch $end
> $guess guess=huckel $end
> $data
>2-dimer CASSCF/6-311g+(3df) buckled
>C1
>Si 14.0 � � 2.03226072 � � �1.23094303 � � -1.82313956
>Si 14.0 � � -2.03226072 � � -1.23094303 � � -1.82313956
>Si 14.0 � � 1.89049084 � � -0.94927816 � � -1.33746015
>Si 14.0 � �-1.89049084 � � �0.94927816 � � -1.33746015
>Si 14.0 � � 0.14712100 � � �1.68680558 � � -0.52078343
>Si 14.0 � �-0.14712100 � � -1.68680558 � � -0.52078343
>Si 14.0 � � 3.82242898 � � -1.86304009 � � -0.41753548
>Si 14.0 � �-3.82242898 � � �1.86304009 � � -0.41753548
>Si 14.0 � � 3.86933942 � � �1.67486436 � � -0.41665042
>Si 14.0 � �-3.86933942 � � -1.67486436 � � -0.41665042
>Si 14.0 � � 0.00000000 � � �0.00000000 � � �1.15119324
>Si 14.0 � � 3.94806607 � � -0.09289639 � � �1.12769317
>Si 14.0 � �-3.94806607 � � �0.09289639 � � �1.12769317
>Si 14.0 � � 1.98121814 � � -0.05534512 � � �2.42869841
>Si 14.0 � �-1.98121814 � � �0.05534512 � � �2.42869841
> H �1.0 � � 0.05021493 � � �3.08519670 � � -0.02409901
> H �1.0 � �-0.05021493 � � -3.08519670 � � -0.02409901
> H �1.0 � � 4.97826612 � � -1.86469008 � � -1.34455611
> H �1.0 � -4.97826612 � � �1.86469008 � � -1.34455611
> H �1.0 � �5.13257927 � � �1.72093620 � � -1.19538767
> H �1.0 � -5.13257927 � � -1.72093620 � � -1.19538767
> H �1.0 � �3.62291267 � � -3.21877113 � � �0.14336056
> H �1.0 � -3.62291267 � � �3.21877113 � � �0.14336056
> H �1.0 � �3.69273798 � � �2.99782320 � � �0.23535615
> H �1.0 � -3.69273798 � � -2.99782320 � � �0.23535615
> H �1.0 � �5.12671527 � � -0.15628096 � � �2.03988639
> H �1.0 � -5.12671527 � � �0.15628096 � � �2.03988639
> H �1.0 � �1.96737257 � � -1.25684757 � � �3.30421500
> H �1.0 � -1.96737257 � � �1.25684757 � � �3.30421500
> H �1.0 � �2.03766300 � � �1.13978350 � � �3.31040672
> H �1.0 � -2.03766300 � � -1.13978350 � � �3.31040672
>$end
>

[ This message was edited on Sun Sep 30 '12 at 5:35pm by the author ]